trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C15H16Br2O2 — CID 174838115

IUPACtrans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C=C(Br)Br)[C@@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H16Br2O2/c1-14(2)11(8-12(16)17)15(14,13(18)19)9-10-6-4-3-5-7-10/h3-8,11H,9H2,1-2H3,(H,18,19)/t11-,15+/m1/s1
InChIKeySRCKBLFMPWOLNV-ABAIWWIYSA-N
MW388.10 g/mol
LogP4.59
Rot. Bonds4

About trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 174838115) has the molecular formula C15H16Br2O2 and a molecular weight of 388.10 g/mol. Its IUPAC name is trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID174838115
Molecular FormulaC15H16Br2O2
Molecular Weight388.10 g/mol
Exact Mass385.95
IUPAC Nametrans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C=C(Br)Br)[C@@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H16Br2O2/c1-14(2)11(8-12(16)17)15(14,13(18)19)9-10-6-4-3-5-7-10/h3-8,11H,9H2,1-2H3,(H,18,19)/t11-,15+/m1/s1
InChIKeySRCKBLFMPWOLNV-ABAIWWIYSA-N
XLogP4.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.10
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 174838115) is trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@@H](C=C(Br)Br)[C@@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is SRCKBLFMPWOLNV-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H16Br2O2/c1-14(2)11(8-12(16)17)15(14,13(18)19)9-10-6-4-3-5-7-10/h3-8,11H,9H2,1-2H3,(H,18,19)/t11-,15+/m1/s1.
What are the key properties of trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 388.10 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 174838115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).